sid int64 0 10.4M | source_alex_id int64 1,000k 11.7M | formula stringlengths 1 21 | natoms int64 1 236 | energy_total_eV float64 -15,761.64 -0 | energy_linref_eV float64 -15,686.61 569 |
|---|---|---|---|---|---|
10,446,600 | 6,147,047 | C7B3 | 10 | -81.077098 | -2.700576 |
10,446,601 | 6,147,047 | C7B3 | 10 | -80.954522 | -2.578 |
10,446,602 | 6,147,047 | C7B3 | 10 | -80.84262 | -2.466099 |
10,446,603 | 6,147,047 | C7B3 | 10 | -80.736877 | -2.360356 |
10,446,604 | 6,147,047 | C7B3 | 10 | -80.58433 | -2.207809 |
10,446,605 | 6,147,047 | C7B3 | 10 | -78.682101 | -0.305579 |
10,446,606 | 6,147,047 | C7B3 | 10 | -74.384981 | 3.991541 |
10,446,607 | 6,147,057 | C7B3 | 10 | -81.928062 | -3.55154 |
10,446,608 | 6,147,057 | C7B3 | 10 | -81.820009 | -3.443487 |
10,446,609 | 6,147,057 | C7B3 | 10 | -81.676184 | -3.299662 |
10,446,610 | 6,147,057 | C7B3 | 10 | -81.416987 | -3.040465 |
10,446,611 | 6,147,057 | C7B3 | 10 | -80.945293 | -2.568771 |
10,446,612 | 6,147,057 | C7B3 | 10 | -79.050908 | -0.674387 |
10,446,613 | 6,147,057 | C7B3 | 10 | -74.498391 | 3.87813 |
10,446,614 | 6,147,164 | C7B3 | 10 | -81.672568 | -3.296046 |
10,446,615 | 6,147,164 | C7B3 | 10 | -81.512765 | -3.136244 |
10,446,616 | 6,147,164 | C7B3 | 10 | -81.40671 | -3.030188 |
10,446,617 | 6,147,164 | C7B3 | 10 | -81.182564 | -2.806042 |
10,446,618 | 6,147,164 | C7B3 | 10 | -80.980755 | -2.604233 |
10,446,619 | 6,147,164 | C7B3 | 10 | -80.457725 | -2.081203 |
10,446,620 | 6,147,164 | C7B3 | 10 | -78.760099 | -0.383577 |
10,446,621 | 6,147,164 | C7B3 | 10 | -73.86471 | 4.511811 |
10,446,622 | 6,147,183 | C7B3 | 10 | -81.079671 | -2.70315 |
10,446,623 | 6,147,183 | C7B3 | 10 | -80.973807 | -2.597286 |
10,446,624 | 6,147,183 | C7B3 | 10 | -80.850716 | -2.474195 |
10,446,625 | 6,147,183 | C7B3 | 10 | -80.596566 | -2.220044 |
10,446,626 | 6,147,183 | C7B3 | 10 | -78.808393 | -0.431871 |
10,446,627 | 6,147,183 | C7B3 | 10 | -74.324613 | 4.051909 |
10,446,628 | 6,147,193 | C7B3 | 10 | -81.137449 | -2.760928 |
10,446,629 | 6,147,193 | C7B3 | 10 | -81.030409 | -2.653887 |
10,446,630 | 6,147,193 | C7B3 | 10 | -80.832972 | -2.45645 |
10,446,631 | 6,147,193 | C7B3 | 10 | -78.957933 | -0.581412 |
10,446,632 | 6,147,193 | C7B3 | 10 | -74.759239 | 3.617282 |
10,446,633 | 6,147,367 | C7B3 | 10 | -81.04213 | -2.665608 |
10,446,634 | 6,147,367 | C7B3 | 10 | -80.861082 | -2.48456 |
10,446,635 | 6,147,367 | C7B3 | 10 | -78.918036 | -0.541514 |
10,446,636 | 6,147,367 | C7B3 | 10 | -74.775429 | 3.601092 |
10,446,637 | 6,147,353 | C7B3 | 10 | -81.201595 | -2.825073 |
10,446,638 | 6,147,353 | C7B3 | 10 | -81.088641 | -2.71212 |
10,446,639 | 6,147,353 | C7B3 | 10 | -80.961125 | -2.584604 |
10,446,640 | 6,147,353 | C7B3 | 10 | -80.821252 | -2.444731 |
10,446,641 | 6,147,353 | C7B3 | 10 | -78.906183 | -0.529661 |
10,446,642 | 6,147,353 | C7B3 | 10 | -74.773714 | 3.602807 |
10,446,643 | 6,147,357 | C7B3 | 10 | -81.413088 | -3.036567 |
10,446,644 | 6,147,357 | C7B3 | 10 | -81.214688 | -2.838166 |
10,446,645 | 6,147,357 | C7B3 | 10 | -79.377187 | -1.000666 |
10,446,646 | 6,147,357 | C7B3 | 10 | -74.860649 | 3.515872 |
10,446,647 | 6,147,369 | C7B3 | 10 | -81.670322 | -3.293801 |
10,446,648 | 6,147,369 | C7B3 | 10 | -81.433111 | -3.056589 |
10,446,649 | 6,147,369 | C7B3 | 10 | -81.082744 | -2.706222 |
10,446,650 | 6,147,369 | C7B3 | 10 | -79.306364 | -0.929842 |
10,446,651 | 6,147,369 | C7B3 | 10 | -74.418681 | 3.95784 |
10,446,652 | 4,461,398 | Na8W8 | 16 | -85.704156 | 20.864201 |
10,446,653 | 4,461,398 | Na8W8 | 16 | -85.704156 | 20.864201 |
10,446,654 | 4,461,399 | Na8W8 | 16 | -91.328443 | 15.239914 |
10,446,655 | 4,461,399 | Na8W8 | 16 | -91.264033 | 15.304325 |
10,446,656 | 4,444,942 | F8Nb8 | 16 | -116.885814 | 4.419083 |
10,446,657 | 4,444,942 | F8Nb8 | 16 | -116.885814 | 4.419083 |
10,446,658 | 4,461,002 | Ag6Ni6 | 12 | -48.333412 | -0.283972 |
10,446,659 | 4,461,002 | Ag6Ni6 | 12 | -48.333404 | -0.283965 |
10,446,660 | 4,459,692 | Ir6Os6 | 12 | -114.179428 | 2.365493 |
10,446,661 | 4,459,692 | Ir6Os6 | 12 | -114.179428 | 2.365493 |
10,446,662 | 4,466,162 | Ir2Pt2 | 4 | -25.87746 | 5.25878 |
10,446,663 | 4,466,162 | Ir2Pt2 | 4 | -25.87746 | 5.25878 |
10,446,664 | 4,453,537 | I8Te8 | 16 | -37.48256 | 12.660329 |
10,446,665 | 4,453,537 | I8Te8 | 16 | -37.482462 | 12.660428 |
10,446,666 | 4,453,577 | Au16Te16 | 32 | -98.942593 | 16.416537 |
10,446,667 | 4,453,577 | Au16Te16 | 32 | -98.909227 | 16.449903 |
10,446,668 | 4,453,485 | Pt8Te8 | 16 | -75.939332 | 8.265273 |
10,446,669 | 4,453,485 | Pt8Te8 | 16 | -75.9355 | 8.269106 |
10,446,670 | 4,466,639 | I6Ir6 | 12 | -53.947464 | 13.914968 |
10,446,671 | 4,466,639 | I6Ir6 | 12 | -53.947463 | 13.914968 |
10,446,672 | 4,444,697 | F6Te6 | 12 | -31.478925 | 22.793019 |
10,446,673 | 4,444,697 | F6Te6 | 12 | -31.478925 | 22.793019 |
10,446,674 | 4,444,692 | F6Te6 | 12 | -41.441036 | 12.830908 |
10,446,675 | 4,444,692 | F6Te6 | 12 | -41.441035 | 12.830908 |
10,446,676 | 4,459,874 | O16Te16 | 32 | -138.025397 | 46.299944 |
10,446,677 | 4,459,874 | O16Te16 | 32 | -138.015504 | 46.309837 |
10,446,678 | 4,453,408 | Te16 | 16 | -48.685374 | 14.079793 |
10,446,679 | 4,453,408 | Te16 | 16 | -48.514996 | 14.250172 |
10,446,680 | 4,453,408 | Te16 | 16 | -48.15441 | 14.610758 |
10,446,681 | 4,453,408 | Te16 | 16 | -48.399468 | 14.3657 |
10,446,682 | 4,453,408 | Te16 | 16 | -48.238878 | 14.526289 |
10,446,683 | 4,453,408 | Te16 | 16 | -48.066705 | 14.698463 |
10,446,684 | 4,453,408 | Te16 | 16 | -47.882285 | 14.882883 |
10,446,685 | 4,453,408 | Te16 | 16 | -47.677388 | 15.087779 |
10,446,686 | 4,453,408 | Te16 | 16 | -47.20114 | 15.564028 |
10,446,687 | 4,466,211 | Au6Ir6 | 12 | -52.892083 | 20.622855 |
10,446,688 | 4,466,211 | Au6Ir6 | 12 | -52.892083 | 20.622855 |
10,446,689 | 4,453,084 | Pb4Ti4 | 8 | -38.912537 | 8.725957 |
10,446,690 | 4,453,084 | Pb4Ti4 | 8 | -38.912537 | 8.725957 |
10,446,691 | 4,456,378 | Ge8Sc8 | 16 | -91.40515 | 1.409198 |
10,446,692 | 4,456,378 | Ge8Sc8 | 16 | -91.400994 | 1.413354 |
10,446,693 | 4,453,195 | I8Ti8 | 16 | -73.995125 | 11.634117 |
10,446,694 | 4,453,195 | I8Ti8 | 16 | -73.995125 | 11.634117 |
10,446,695 | 4,453,245 | Fe4Ti4 | 8 | -63.252162 | 1.34893 |
10,446,696 | 4,453,245 | Fe4Ti4 | 8 | -63.252162 | 1.34893 |
10,446,697 | 4,445,531 | Cu8Ru8 | 16 | -99.157118 | 4.051743 |
10,446,698 | 4,445,531 | Cu8Ru8 | 16 | -99.157234 | 4.051627 |
10,446,699 | 4,445,527 | Cu2Rh2 | 4 | -18.77349 | 4.158606 |
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